2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid

C15H21F4NO4 — CID 143958499

IUPAC2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid
SMILESCC1(F)CC=C(C(F)(F)F)CC1(C)CC(CC(N)C(=O)O)C(=O)O
InChIInChI=1S/C15H21F4NO4/c1-13(6-8(11(21)22)5-10(20)12(23)24)7-9(15(17,18)19)3-4-14(13,2)16/h3,8,10H,4-7,20H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIAJIOIPDNPQGCK-UHFFFAOYSA-N
MW355.33 g/mol
LogP2.90
Rot. Bonds6

About 2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid

2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid (PubChem CID 143958499) has the molecular formula C15H21F4NO4 and a molecular weight of 355.33 g/mol. Its IUPAC name is 2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid
PubChem CID143958499
Molecular FormulaC15H21F4NO4
Molecular Weight355.33 g/mol
Exact Mass355.14
IUPAC Name2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid
SMILESCC1(F)CC=C(C(F)(F)F)CC1(C)CC(CC(N)C(=O)O)C(=O)O
InChIInChI=1S/C15H21F4NO4/c1-13(6-8(11(21)22)5-10(20)12(23)24)7-9(15(17,18)19)3-4-14(13,2)16/h3,8,10H,4-7,20H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIAJIOIPDNPQGCK-UHFFFAOYSA-N
XLogP2.90
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid?
The IUPAC name of 2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid (CID 143958499) is 2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid.
What is the SMILES notation for 2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid?
The canonical SMILES for 2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid is CC1(F)CC=C(C(F)(F)F)CC1(C)CC(CC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid?
The InChIKey is IAJIOIPDNPQGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4NO4/c1-13(6-8(11(21)22)5-10(20)12(23)24)7-9(15(17,18)19)3-4-14(13,2)16/h3,8,10H,4-7,20H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid?
2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid has a molecular weight of 355.33 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[6-fluoro-1,6-dimethyl-3-(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pentanedioic acid is sourced from PubChem (CID 143958499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).